Dataset

Avermectin B1b; LC-ESI-QTOF; MS2; ESI; NEGATIVE; [M-H]-; CE 40 V

This MassBank record with Accession MSBNK-MSSJ-MSJ02318 contains the MS2 mass spectrum of Avermectin B1b with the InChIkey ZFUKERYTFURFGA-PVVXTEPVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C47H70O14/c1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25(3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(53-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h11-14,16-18,24-25,27,29-30,32-44,48-49,51H,15,19-23H2,1-10H3/b12-11+,26-14+,31-13+/t25-,27-,29-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m0/s1
SMILES CO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3/C(C)=C/C[C@@H]4C[C@@H](C[C@]5(C=C[C@H](C)[C@@H](C(C)C)O5)O4)OC(=O)[C@@H]4C=C(C)[C@@H](O)[C@H]5OC/C(=C\C=C\[C@@H]3C)[C@@]45O)C[C@@H]2OC)O[C@@H](C)[C@@H]1O
InChI Key ZFUKERYTFURFGA-PVVXTEPVSA-N
Molecular Formula C47H70O14
Exact Mass 858.477 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MSSJ-MSJ02318
Version
Author
Maintainer
Language
MetadataPublished 2022-03-14
Related Molecule
  • (1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:29537 chebi
    LMPK04000020 lipidmaps
    CHEMBL2079552 chembl
    653557 surechembl
    6858005 pubchem
    W8DT67027W fdasrs
    Molport-039-139-557 molport
    The data in this table is sourced from UniChem at EBI.